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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:28:51 UTC

Update Date

2021-09-24 07:28:51 UTC

HMDB ID

HMDB0304136

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate

Description

3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate, also known as 3-hexaprenyl-4-hydroxy-5-methoxybenzoate anion, is a member of the class of compounds known as sesterterpenoids. Sesterterpenoids are terpenes composed of five consecutive isoprene units. 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate can be found in a number of food items such as borage, apricot, red rice, and buffalo currant, which makes 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533007131514092D          

 47 47  0  0  0  0            999 V2000
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 25 24  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 14  2  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30  4  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 27  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 42  8  1  0  0  0  0
 42 36  1  0  0  0  0
 43 16  1  0  0  0  0
 44 18  1  0  0  0  0
 45 20  1  0  0  0  0
 46 22  1  0  0  0  0
 47 24  1  0  0  0  0
M  CHG  1  39  -1
M  END

HMDB0304136
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate
 97 97  0  0  0  0  0  0  0  0999 V2000
  -12.7415   -0.3093   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3563   -0.1460   -1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6915    0.3739   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365    0.7478    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2916    1.6567    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8346   -0.0224   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9004    1.6829   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4350    1.0334    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    2.3784    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.9067   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488    3.0100    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    0.5795   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0598   -1.1188   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
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 41  3  1  0
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 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
M  CHG  1  42  -1
M  END


  Mrv1533007131514092D          

 47 47  0  0  0  0            999 V2000
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
 25 24  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 14  2  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30  4  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31  5  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  2  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33  7  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 27  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  2  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 42  8  1  0  0  0  0
 42 36  1  0  0  0  0
 43 16  1  0  0  0  0
 44 18  1  0  0  0  0
 45 20  1  0  0  0  0
 46 22  1  0  0  0  0
 47 24  1  0  0  0  0
M  CHG  1  39  -1
M  END
> <DATABASE_ID>
HMDB0304136

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+

> <INCHI_KEY>
YSZSVGFMAJXGMQ-FRICUITQSA-M

> <FORMULA>
C38H55O4

> <MOLECULAR_WEIGHT>
575.855

> <EXACT_MASS>
575.410583831

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.44462015167531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzen-1-olate

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
11.196730511000004

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94973344142635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.123354778746248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903048193311705

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
195.5644

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304136
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate
 97 97  0  0  0  0  0  0  0  0999 V2000
  -12.7415   -0.3093   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3563   -0.1460   -1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6915    0.3739   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365    0.7478    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6011    1.2616    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2916    1.6567    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6352    2.1239    4.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6589    1.5235    3.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2312    1.3954    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    1.0191    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294    1.1261    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222   -0.2108    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -0.4878    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    0.5384    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.8828    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.6778    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -1.0931   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -1.7047   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -3.0163   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -1.0403   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -0.6870   -3.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.2211   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.1670   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.5077   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.7149   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -0.0224   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.9091    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.6462    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.6615   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.6195    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    2.2542    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.2938   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    1.2356    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    2.2381    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457    0.2421   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -0.7515    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5226   -0.2211    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523   -0.4764    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719    0.0881    2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893   -1.2889    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3231    0.5038   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950    0.1185   -1.7187 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.1336   -0.9259   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1168   -0.7578   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2367    0.6971   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3980    0.6399    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2259    2.0648    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6397    1.7954    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    1.8810    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    1.5066   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8831   -1.0124   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    1.1377    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    1.1646    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.0366    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -2.2183    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -2.5288    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -0.9615    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -2.6017    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.1135   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -3.7713   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -3.4789   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.8879   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.1541   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -1.7658   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.5895   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.1303   -4.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    1.1937   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.5587   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.6329   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.2813   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    1.6829   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.8521   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.8838   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.3305    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.8655    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -0.9404    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.7572   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -1.4824    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    1.0334    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    2.3784    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.9067   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488    3.0100    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    0.5795   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327    2.0565    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    2.2791    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    3.2831    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    0.7777   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -0.3097   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344   -1.6029   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861   -1.2730    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    0.3656    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8273    1.1957    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -0.0084    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717   -0.3737    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5776   -1.0648    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3254   -2.3662    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598   -1.1188   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
 10 41  2  0
 41 42  1  0
 41  3  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
M  CHG  1  42  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.337   6.160   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.667   6.160   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   42                                                            
CONECT    9   14   15                                                       
CONECT   10   16   17                                                       
CONECT   11   18   19                                                       
CONECT   12   20   21                                                       
CONECT   13   22   23                                                       
CONECT   14    9   28                                                       
CONECT   15    9   29                                                       
CONECT   16   10   29   43                                                  
CONECT   17   10   30                                                       
CONECT   18   11   30   44                                                  
CONECT   19   11   31                                                       
CONECT   20   12   31   45                                                  
CONECT   21   12   32                                                       
CONECT   22   13   32   46                                                  
CONECT   23   13   33                                                       
CONECT   24   25   33   47                                                  
CONECT   25   24   34                                                       
CONECT   26   34   35                                                       
CONECT   27   35   36                                                       
CONECT   28    1    2   14                                                  
CONECT   29    3   15   16                                                  
CONECT   30    4   17   18                                                  
CONECT   31    5   19   20                                                  
CONECT   32    6   21   22                                                  
CONECT   33    7   23   24                                                  
CONECT   34   25   26   37                                                  
CONECT   35   26   27   38                                                  
CONECT   36   27   37   42                                                  
CONECT   37   34   36   39                                                  
CONECT   38   35   40   41                                                  
CONECT   39   37                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42    8   36                                                       
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

COMPND    HMDB0304136
HETATM    1  C1  UNL     1     -12.742  -0.309  -1.478  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.356  -0.146  -1.510  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.691   0.374  -0.412  1.00  0.00           C  
HETATM    4  C3  UNL     1     -11.336   0.748   0.746  1.00  0.00           C  
HETATM    5  C4  UNL     1     -10.601   1.262   1.805  1.00  0.00           C  
HETATM    6  C5  UNL     1     -11.292   1.657   3.034  1.00  0.00           C  
HETATM    7  O2  UNL     1     -10.635   2.124   4.013  1.00  0.00           O  
HETATM    8  O3  UNL     1     -12.659   1.524   3.133  1.00  0.00           O  
HETATM    9  C6  UNL     1      -9.231   1.395   1.692  1.00  0.00           C  
HETATM   10  C7  UNL     1      -8.614   1.019   0.537  1.00  0.00           C  
HETATM   11  C8  UNL     1      -7.129   1.126   0.308  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.522  -0.211   0.415  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.540  -0.488   1.263  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.986   0.538   2.162  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.960  -1.883   1.335  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.478  -1.678   0.940  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.478  -1.093  -0.442  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.916  -1.705  -1.468  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.262  -3.016  -1.240  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.003  -1.040  -2.774  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.727  -0.687  -3.435  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.845   0.221  -2.682  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.400  -0.167  -2.432  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.859  -1.508  -2.924  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.352   0.715  -1.659  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.835  -0.022  -0.402  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.764   0.909   0.279  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.066   0.646   0.478  1.00  0.00           C  
HETATM   29  C26 UNL     1       4.551  -0.662  -0.028  1.00  0.00           C  
HETATM   30  C27 UNL     1       4.874   1.620   1.230  1.00  0.00           C  
HETATM   31  C28 UNL     1       5.936   2.254   0.393  1.00  0.00           C  
HETATM   32  C29 UNL     1       6.864   1.294  -0.190  1.00  0.00           C  
HETATM   33  C30 UNL     1       8.191   1.236   0.098  1.00  0.00           C  
HETATM   34  C31 UNL     1       8.685   2.238   1.075  1.00  0.00           C  
HETATM   35  C32 UNL     1       9.046   0.242  -0.591  1.00  0.00           C  
HETATM   36  C33 UNL     1       9.654  -0.752   0.337  1.00  0.00           C  
HETATM   37  C34 UNL     1      10.523  -0.221   1.395  1.00  0.00           C  
HETATM   38  C35 UNL     1      11.852  -0.476   1.410  1.00  0.00           C  
HETATM   39  C36 UNL     1      12.672   0.088   2.505  1.00  0.00           C  
HETATM   40  C37 UNL     1      12.489  -1.289   0.365  1.00  0.00           C  
HETATM   41  C38 UNL     1      -9.323   0.504  -0.534  1.00  0.00           C  
HETATM   42  O4  UNL     1      -8.695   0.119  -1.719  1.00  0.00           O1-
HETATM   43  H1  UNL     1     -13.134  -0.926  -2.309  1.00  0.00           H  
HETATM   44  H2  UNL     1     -13.117  -0.758  -0.537  1.00  0.00           H  
HETATM   45  H3  UNL     1     -13.237   0.697  -1.600  1.00  0.00           H  
HETATM   46  H4  UNL     1     -12.398   0.640   0.819  1.00  0.00           H  
HETATM   47  H5  UNL     1     -13.226   2.065   3.752  1.00  0.00           H  
HETATM   48  H6  UNL     1      -8.640   1.795   2.512  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.663   1.881   0.943  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.021   1.507  -0.749  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.883  -1.012  -0.219  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.815   1.138   2.637  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.214   1.165   1.708  1.00  0.00           H  
HETATM   54  H12 UNL     1      -4.489   0.037   3.041  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.018  -2.218   2.396  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.487  -2.529   0.638  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.060  -0.961   1.677  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.908  -2.602   1.001  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.973  -0.114  -0.579  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.952  -3.771  -0.790  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.914  -3.479  -2.193  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.432  -2.888  -0.507  1.00  0.00           H  
HETATM   63  H21 UNL     1      -3.677  -0.154  -2.763  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.530  -1.766  -3.464  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.192  -1.590  -3.808  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.000  -0.130  -4.381  1.00  0.00           H  
HETATM   67  H25 UNL     1      -1.145   1.194  -2.316  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.835  -1.559  -4.040  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.927  -1.633  -2.651  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.211  -2.281  -2.510  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.900   1.683  -1.431  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.248   0.852  -2.295  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.403  -0.884  -0.792  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.991  -0.331   0.238  1.00  0.00           H  
HETATM   75  H33 UNL     1       2.375   1.866   0.643  1.00  0.00           H  
HETATM   76  H34 UNL     1       5.538  -0.940   0.430  1.00  0.00           H  
HETATM   77  H35 UNL     1       4.621  -0.757  -1.108  1.00  0.00           H  
HETATM   78  H36 UNL     1       3.867  -1.482   0.396  1.00  0.00           H  
HETATM   79  H37 UNL     1       5.435   1.033   2.029  1.00  0.00           H  
HETATM   80  H38 UNL     1       4.238   2.378   1.751  1.00  0.00           H  
HETATM   81  H39 UNL     1       5.479   2.907  -0.415  1.00  0.00           H  
HETATM   82  H40 UNL     1       6.449   3.010   1.054  1.00  0.00           H  
HETATM   83  H41 UNL     1       6.517   0.579  -0.935  1.00  0.00           H  
HETATM   84  H42 UNL     1       8.433   2.057   2.109  1.00  0.00           H  
HETATM   85  H43 UNL     1       9.809   2.279   0.981  1.00  0.00           H  
HETATM   86  H44 UNL     1       8.361   3.283   0.754  1.00  0.00           H  
HETATM   87  H45 UNL     1       9.853   0.778  -1.195  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.403  -0.310  -1.341  1.00  0.00           H  
HETATM   89  H47 UNL     1      10.134  -1.603  -0.217  1.00  0.00           H  
HETATM   90  H48 UNL     1       8.786  -1.273   0.860  1.00  0.00           H  
HETATM   91  H49 UNL     1      10.078   0.366   2.195  1.00  0.00           H  
HETATM   92  H50 UNL     1      12.827   1.196   2.359  1.00  0.00           H  
HETATM   93  H51 UNL     1      12.179  -0.008   3.497  1.00  0.00           H  
HETATM   94  H52 UNL     1      13.672  -0.374   2.516  1.00  0.00           H  
HETATM   95  H53 UNL     1      13.578  -1.065   0.280  1.00  0.00           H  
HETATM   96  H54 UNL     1      12.325  -2.366   0.606  1.00  0.00           H  
HETATM   97  H55 UNL     1      12.060  -1.119  -0.645  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6    9    9
CONECT    6    7    7    8
CONECT    8   47
CONECT    9   10   48
CONECT   10   11   41   41
CONECT   11   12   49   50
CONECT   12   13   13   51
CONECT   13   14   15
CONECT   14   52   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   18   59
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   23   67
CONECT   23   24   25
CONECT   24   68   69   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   28   28   75
CONECT   28   29   30
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   33   83
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   35   36   87   88
CONECT   36   37   89   90
CONECT   37   38   38   91
CONECT   38   39   40
CONECT   39   92   93   94
CONECT   40   95   96   97
CONECT   41   42
END

HMDB0304136
     RDKit          3D
3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate
 97 97  0  0  0  0  0  0  0  0999 V2000
  -12.7415   -0.3093   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3563   -0.1460   -1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6915    0.3739   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3365    0.7478    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6011    1.2616    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2916    1.6567    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6352    2.1239    4.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6589    1.5235    3.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2312    1.3954    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6142    1.0191    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294    1.1261    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222   -0.2108    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397   -0.4878    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    0.5384    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602   -1.8828    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -1.6778    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -1.0931   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -1.7047   -1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -3.0163   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -1.0403   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -0.6870   -3.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.2211   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.1670   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -1.5077   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.7149   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -0.0224   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.9091    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.6462    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -0.6615   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    1.6195    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    2.2542    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.2938   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    1.2356    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    2.2381    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457    0.2421   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -0.7515    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5226   -0.2211    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523   -0.4764    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719    0.0881    2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893   -1.2889    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3231    0.5038   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6950    0.1185   -1.7187 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.1336   -0.9259   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1168   -0.7578   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2367    0.6971   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3980    0.6399    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2259    2.0648    3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6397    1.7954    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    1.8810    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    1.5066   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8831   -1.0124   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    1.1377    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    1.1646    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.0366    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -2.2183    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -2.5288    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -0.9615    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -2.6017    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.1135   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -3.7713   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -3.4789   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.8879   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.1541   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -1.7658   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.5895   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.1303   -4.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    1.1937   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.5587   -4.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.6329   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.2813   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    1.6829   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.8521   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.8838   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.3305    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.8655    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -0.9404    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -0.7572   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -1.4824    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    1.0334    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    2.3784    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.9067   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488    3.0100    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    0.5795   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4327    2.0565    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    2.2791    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    3.2831    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    0.7777   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -0.3097   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344   -1.6029   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861   -1.2730    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    0.3656    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8273    1.1957    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -0.0084    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6717   -0.3737    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5776   -1.0648    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3254   -2.3662    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598   -1.1188   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
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 38 39  1  0
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 10 41  2  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  8 47  1  0
  9 48  1  0
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 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
M  CHG  1  42  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate anion	ChEBI
3-Hexaprenyl-4-hydroxy-5-methoxybenzoate(1-)	ChEBI
3-Methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate	ChEBI
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid anion	Generator
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid(1-)	Generator
3-Methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoic acid	Generator
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid	Generator

Chemical Formula

C₃₈H₅₅O₄

Average Molecular Weight

575.855

Monoisotopic Molecular Weight

575.410583831

IUPAC Name

4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzen-1-olate

Traditional Name

4-carboxy-2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzenolate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=CC(=CC(OC)=C1[O-])C(O)=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+

InChI Key

YSZSVGFMAJXGMQ-FRICUITQSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
M-methoxybenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Phenoxide
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxybenzoate (CHEBI:57916 )
methoxybenzoate (CHEBI:57916 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.36	ALOGPS
logP	11.2	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.59 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	195.56 m³·mol⁻¹	ChemAxon
Polarizability	71.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	247.833	32859911
AllCCS	[M+H-H2O]+	246.367	32859911
AllCCS	[M+Na]+	249.567	32859911
AllCCS	[M+NH4]+	249.181	32859911
AllCCS	[M-H]-	229.916	32859911
AllCCS	[M+Na-2H]-	233.711	32859911
AllCCS	[M+HCOO]-	238.023	32859911
DeepCCS	[M+H]+	250.368	30932474
DeepCCS	[M-H]-	248.355	30932474
DeepCCS	[M-2H]-	281.893	30932474
DeepCCS	[M+Na]+	256.109	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate 10V, Negative-QTOF	splash10-056r-0000090000-4c2f8e14fcd993708b5f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate 20V, Negative-QTOF	splash10-0arr-0000090000-9a648eb78438492a01fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate 40V, Negative-QTOF	splash10-014i-0000490000-9315d22f6babe6e28a05	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030437

KNApSAcK ID

Not Available

Chemspider ID

20171533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

57916

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate (HMDB0304136)

MOL for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

3D MOL for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

3D SDF for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

3D-SDF for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

PDB for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

3D PDB for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

SMILES for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

INCHI for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

Structure for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

3D Structure for HMDB0304136 (3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra